LAMMPS (09 Jan 2020)
units		metal
dimension	3
boundary	p f p

atom_style	atomic
neighbor	2.0 bin

# create geometry

lattice		sc 10
Lattice spacing in x,y,z = 10 10 10
region		box block 0 10 0 10 0 10
create_box	1 box
Created orthogonal box = (0 0 0) to (100 100 100)
  1 by 2 by 2 MPI processor grid
create_atoms	1 box
Created 1000 atoms
  create_atoms CPU = 0 secs

mass		1 39.95

# LJ potentials

pair_style	lj/cut 8.5
pair_coeff	* * 0.01 3.4 8.5

# initial velocities

velocity	all create 300 482748
fix		1 all nve

# specular reflection

fix ywalls all wall/reflect ylo EDGE yhi EDGE

# run

thermo		1000
run		10000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.5
  ghost atom cutoff = 10.5
  binsize = 5.25, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.085 | 3.09 | 3.096 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          300            0            0    38.739265    41.378094 
    1000    305.18674  -0.80847964            0    38.600554    42.877223 
    2000    313.99246   -1.9948292            0    38.551295    43.475585 
    3000    313.86673    -1.987971            0    38.541917    43.155182 
    4000    313.11947   -1.8945644            0     38.53883    44.035201 
    5000    314.92476   -2.1260059            0    38.540507    42.012978 
    6000    313.46259     -1.93896            0    38.538742    44.197131 
    7000    314.97475   -2.1392782            0     38.53369     43.91008 
    8000    313.88617   -1.9970823            0    38.535317    44.277056 
    9000     314.1612   -2.0304174            0    38.537496    43.495036 
   10000     315.4836   -2.2052704            0    38.533406    42.624901 
Loop time of 0.337861 on 4 procs for 10000 steps with 1000 atoms

Performance: 2557.262 ns/day, 0.009 hours/ns, 29597.934 timesteps/s
96.8% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.044001   | 0.059837   | 0.1        |   9.5 | 17.71
Neigh   | 0.0062642  | 0.0090668  | 0.015001   |   3.7 |  2.68
Comm    | 0.144      | 0.18421    | 0.21583    |   6.2 | 54.52
Output  | 0          | 0.0042874  | 0.017      |  11.2 |  1.27
Modify  | 0.031019   | 0.037255   | 0.045001   |   2.7 | 11.03
Other   |            | 0.0432     |            |       | 12.79

Nlocal:    250 ave 278 max 220 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost:    277.5 ave 302 max 252 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Neighs:    568 ave 709 max 391 min
Histogram: 1 0 1 0 0 0 0 0 0 2

Total # of neighbors = 2272
Ave neighs/atom = 2.272
Neighbor list builds = 86
Dangerous builds = 0
Total wall time: 0:00:00
